============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 17 0.840 54.222 33.317 7.416 -99.200 -91.000 HIS 18 0.900 48.084 28.448 9.142 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k7zA1 MET 2 H -0.00 0.22 0.11 -0.55 8.47 8.25 3k7zA1 MET 2 HA -0.00 0.10 0.51 -0.75 4.52 4.37 3k7zA1 MET 2 HB2 0.00 0.06 0.17 -0.04 2.15 2.34 3k7zA1 MET 2 HB3 0.00 -0.04 0.18 -0.04 2.03 2.13 3k7zA1 MET 2 HG2 0.00 0.04 0.02 -0.04 2.63 2.65 3k7zA1 MET 2 HG3 0.00 -0.03 -0.12 -0.04 2.56 2.37 3k7zA1 LYS 3 H -0.00 0.19 -0.01 -0.55 8.42 8.04 3k7zA1 LYS 3 HA -0.00 0.06 0.29 -0.75 4.32 3.91 3k7zA1 LYS 3 HB2 0.00 0.02 0.11 -0.04 1.87 1.96 3k7zA1 LYS 3 HB3 -0.00 0.05 0.04 -0.04 1.79 1.84 3k7zA1 LYS 3 HG2 0.00 -0.04 0.06 -0.04 1.46 1.43 3k7zA1 LYS 3 HG3 0.00 0.02 0.05 -0.04 1.46 1.48 3k7zA1 GLN 4 H -0.00 0.14 -0.40 -0.55 8.47 7.66 3k7zA1 GLN 4 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 3k7zA1 GLN 4 HE22 -0.00 0.05 -0.04 -0.04 7.69 7.66 3k7zA1 LEU 5 H -0.00 0.45 -0.17 -0.55 8.37 8.10 3k7zA1 LEU 5 HA -0.00 0.03 0.40 -0.75 4.35 4.02 3k7zA1 LEU 5 HB2 -0.00 0.04 0.14 -0.04 1.64 1.78 3k7zA1 LEU 5 HB3 -0.00 0.12 0.26 -0.04 1.64 1.98 3k7zA1 LEU 5 HG -0.00 -0.02 -0.11 -0.04 1.64 1.47 3k7zA1 LEU 5 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 3k7zA1 LEU 5 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 3k7zA1 GLU 6 H -0.00 0.60 0.06 -0.55 8.60 8.71 3k7zA1 GLU 6 HA -0.00 -0.01 0.38 -0.75 4.29 3.91 3k7zA1 GLU 6 HB2 -0.00 0.11 0.15 -0.04 2.09 2.31 3k7zA1 GLU 6 HB3 0.00 -0.03 0.07 -0.04 1.99 1.99 3k7zA1 GLU 6 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 3k7zA1 GLU 6 HG3 -0.00 0.37 0.02 -0.04 2.34 2.69 3k7zA1 ASP 7 H -0.00 0.59 -0.18 -0.55 8.40 8.26 3k7zA1 ASP 7 HA -0.00 -0.01 0.31 -0.75 4.63 4.17 3k7zA1 ASP 7 HB2 -0.00 0.09 0.13 -0.04 2.71 2.88 3k7zA1 ASP 7 HB3 -0.00 -0.05 -0.03 -0.04 2.70 2.57 3k7zA1 LYS 8 H -0.01 0.58 -0.07 -0.55 8.42 8.36 3k7zA1 LYS 8 HA -0.01 -0.02 0.58 -0.75 4.32 4.11 3k7zA1 LYS 8 HB2 -0.01 0.15 0.23 -0.04 1.87 2.20 3k7zA1 LYS 8 HB3 -0.01 -0.06 0.05 -0.04 1.79 1.73 3k7zA1 LYS 8 HG2 -0.01 -0.06 0.08 -0.04 1.46 1.43 3k7zA1 LYS 8 HG3 -0.01 0.11 0.11 -0.04 1.46 1.63 3k7zA1 LYS 8 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 3k7zA1 LYS 8 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 3k7zA1 VAL 9 H -0.01 0.61 -0.12 -0.55 8.24 8.17 3k7zA1 VAL 9 HA -0.02 0.00 0.53 -0.75 4.13 3.89 3k7zA1 VAL 9 HB -0.01 0.12 0.15 -0.04 2.12 2.34 3k7zA1 VAL 9 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.77 3k7zA1 VAL 9 HG23 -0.01 0.03 -0.00 -0.04 0.95 0.93 3k7zA1 GLU 10 H -0.02 0.58 -0.01 -0.55 8.60 8.60 3k7zA1 GLU 10 HA -0.03 -0.02 0.51 -0.75 4.29 4.00 3k7zA1 GLU 10 HB2 -0.01 0.17 0.23 -0.04 2.09 2.44 3k7zA1 GLU 10 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 3k7zA1 GLU 10 HG2 -0.00 0.06 0.08 -0.04 2.34 2.44 3k7zA1 GLU 10 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 3k7zA1 GLU 11 H -0.02 0.59 -0.12 -0.55 8.60 8.50 3k7zA1 GLU 11 HA -0.02 -0.01 0.37 -0.75 4.29 3.88 3k7zA1 GLU 11 HB2 -0.01 0.04 0.17 -0.04 2.09 2.25 3k7zA1 GLU 11 HB3 -0.02 0.19 0.24 -0.04 1.99 2.35 3k7zA1 GLU 11 HG2 -0.02 -0.02 -0.19 -0.04 2.34 2.07 3k7zA1 GLU 11 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 3k7zA1 LEU 12 H -0.04 0.67 -0.11 -0.55 8.37 8.35 3k7zA1 LEU 12 HA -0.05 -0.04 0.40 -0.75 4.35 3.91 3k7zA1 LEU 12 HB2 -0.03 -0.01 0.15 -0.04 1.64 1.71 3k7zA1 LEU 12 HB3 -0.05 0.17 0.27 -0.04 1.64 1.98 3k7zA1 LEU 12 HG -0.07 -0.02 -0.29 -0.04 1.64 1.22 3k7zA1 LEU 12 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.88 3k7zA1 LEU 12 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 3k7zA1 LEU 13 H -0.13 0.60 -0.10 -0.55 8.37 8.20 3k7zA1 LEU 13 HA -0.34 -0.01 0.38 -0.75 4.35 3.62 3k7zA1 LEU 13 HB2 -0.18 0.10 0.21 -0.04 1.64 1.73 3k7zA1 LEU 13 HB3 -0.45 -0.05 0.08 -0.04 1.64 1.17 3k7zA1 LEU 13 HG -0.08 0.10 0.07 -0.04 1.64 1.69 3k7zA1 LEU 13 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 3k7zA1 LEU 13 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 3k7zA1 SER 14 H -0.19 0.59 -0.14 -0.55 8.46 8.17 3k7zA1 SER 14 HA -0.24 -0.02 0.37 -0.75 4.49 3.84 3k7zA1 SER 14 HB2 -0.04 0.19 0.20 -0.04 3.95 4.26 3k7zA1 SER 14 HB3 0.06 -0.05 0.01 -0.04 3.93 3.91 3k7zA1 LYS 15 H -0.07 0.60 -0.01 -0.55 8.42 8.38 3k7zA1 LYS 15 HA 0.06 -0.02 0.55 -0.75 4.32 4.16 3k7zA1 LYS 15 HB2 -0.04 0.12 0.17 -0.04 1.87 2.09 3k7zA1 LYS 15 HB3 -0.01 -0.06 -0.02 -0.04 1.79 1.66 3k7zA1 LYS 15 HG2 0.01 -0.05 0.07 -0.04 1.46 1.44 3k7zA1 LYS 15 HG3 -0.01 0.12 0.08 -0.04 1.46 1.62 3k7zA1 LYS 15 HD2 -0.02 -0.00 -0.06 -0.04 1.69 1.57 3k7zA1 LYS 15 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.60 3k7zA1 ALA 16 H -0.13 0.82 -0.00 -0.55 8.40 8.54 3k7zA1 ALA 16 HA 0.00 -0.03 0.60 -0.75 4.34 4.16 3k7zA1 ALA 16 HB3 -0.08 0.01 0.14 -0.04 1.41 1.45 3k7zA1 TYR 17 H -0.29 0.58 -0.09 -0.55 8.29 7.93 3k7zA1 TYR 17 HA -0.05 -0.01 0.33 -0.75 4.56 4.08 3k7zA1 TYR 17 HB2 -0.22 0.09 0.19 -0.04 3.06 3.07 3k7zA1 TYR 17 HB3 -0.14 -0.06 0.07 -0.04 2.98 2.81 3k7zA1 TYR 17 HD2 -0.07 -0.05 -0.04 -0.04 7.15 6.95 3k7zA1 TYR 17 HE2 -0.03 -0.03 -0.02 -0.04 6.85 6.73 3k7zA1 HIS 18 H 0.00 0.62 -0.05 -0.55 8.41 8.44 3k7zA1 HIS 18 HA 0.05 -0.02 0.39 -0.75 4.63 4.30 3k7zA1 HIS 18 HB2 0.01 0.17 0.30 -0.04 3.26 3.70 3k7zA1 HIS 18 HB3 0.02 -0.05 0.11 -0.04 3.20 3.23 3k7zA1 HIS 18 HD2 0.01 0.04 -0.05 -0.04 6.97 6.92 3k7zA1 HIS 18 HE1 0.03 -0.01 0.01 -0.04 7.75 7.73 3k7zA1 LEU 19 H 0.09 0.59 -0.21 -0.55 8.37 8.30 3k7zA1 LEU 19 HA 0.06 -0.04 0.24 -0.75 4.35 3.86 3k7zA1 LEU 19 HB2 0.04 0.14 0.24 -0.04 1.64 2.02 3k7zA1 LEU 19 HB3 0.03 -0.05 0.11 -0.04 1.64 1.69 3k7zA1 LEU 19 HG 0.04 0.10 0.06 -0.04 1.64 1.80 3k7zA1 LEU 19 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.85 3k7zA1 LEU 19 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 3k7zA1 GLU 20 H 0.07 0.64 -0.08 -0.55 8.60 8.67 3k7zA1 GLU 20 HA 0.04 -0.06 0.14 -0.75 4.29 3.66 3k7zA1 GLU 20 HB2 0.07 0.05 0.15 -0.04 2.09 2.32 3k7zA1 GLU 20 HB3 0.06 0.16 0.24 -0.04 1.99 2.40 3k7zA1 GLU 20 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.27 3k7zA1 GLU 20 HG3 0.02 -0.05 0.06 -0.04 2.34 2.34 3k7zA1 ASN 21 H 0.06 0.49 -0.22 -0.55 8.53 8.31 3k7zA1 ASN 21 HA 0.02 -0.01 0.17 -0.75 4.76 4.20 3k7zA1 ASN 21 HB2 0.09 0.10 0.20 -0.04 2.88 3.23 3k7zA1 ASN 21 HB3 0.05 -0.07 0.10 -0.04 2.79 2.83 3k7zA1 ASN 21 HD21 -0.05 -0.05 -0.05 -0.04 7.03 6.84 3k7zA1 ASN 21 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.69 3k7zA1 GLU 22 H 0.06 0.67 0.09 -0.55 8.60 8.88 3k7zA1 GLU 22 HA 0.03 -0.04 0.36 -0.75 4.29 3.90 3k7zA1 GLU 22 HB2 0.04 0.10 0.19 -0.04 2.09 2.38 3k7zA1 GLU 22 HB3 0.03 -0.07 0.07 -0.04 1.99 1.98 3k7zA1 GLU 22 HG2 0.07 0.12 0.07 -0.04 2.34 2.57 3k7zA1 GLU 22 HG3 0.04 -0.04 -0.05 -0.04 2.34 2.25 3k7zA1 VAL 23 H 0.03 0.81 0.01 -0.55 8.24 8.55 3k7zA1 VAL 23 HA 0.02 -0.03 0.42 -0.75 4.13 3.78 3k7zA1 VAL 23 HB 0.02 0.16 0.07 -0.04 2.12 2.34 3k7zA1 VAL 23 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 3k7zA1 VAL 23 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 3k7zA1 ALA 24 H 0.02 0.52 -0.03 -0.55 8.40 8.37 3k7zA1 ALA 24 HA 0.01 -0.02 0.64 -0.75 4.34 4.22 3k7zA1 ALA 24 HB3 0.01 0.06 0.11 -0.04 1.41 1.55 3k7zA1 ARG 25 H 0.02 0.48 -0.10 -0.55 8.46 8.31 3k7zA1 ARG 25 HA 0.01 -0.00 0.46 -0.75 4.34 4.05 3k7zA1 ARG 25 HB2 0.02 0.08 0.14 -0.04 1.90 2.11 3k7zA1 ARG 25 HB3 0.02 0.05 0.20 -0.04 1.80 2.03 3k7zA1 ARG 25 HG2 0.01 -0.03 0.01 -0.04 1.67 1.62 3k7zA1 ARG 25 HG3 0.01 -0.02 0.08 -0.04 1.67 1.69 3k7zA1 ARG 25 HD2 0.01 -0.02 0.01 -0.04 3.22 3.17 3k7zA1 ARG 25 HD3 0.02 0.00 0.00 -0.04 3.22 3.20 3k7zA1 LEU 26 H 0.01 0.74 0.07 -0.55 8.37 8.64 3k7zA1 LEU 26 HA 0.01 -0.02 0.34 -0.75 4.35 3.92 3k7zA1 LEU 26 HB2 0.01 0.12 0.19 -0.04 1.64 1.92 3k7zA1 LEU 26 HB3 0.01 -0.03 -0.05 -0.04 1.64 1.52 3k7zA1 LEU 26 HG 0.01 0.05 0.06 -0.04 1.64 1.72 3k7zA1 LEU 26 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 3k7zA1 LEU 26 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 3k7zA1 LYS 27 H 0.01 0.64 -0.06 -0.55 8.42 8.46 3k7zA1 LYS 27 HA 0.01 -0.01 0.50 -0.75 4.32 4.06 3k7zA1 LYS 27 HB2 0.01 0.14 0.24 -0.04 1.87 2.22 3k7zA1 LYS 27 HB3 0.00 -0.05 0.04 -0.04 1.79 1.74 3k7zA1 LYS 27 HG2 0.01 -0.05 0.08 -0.04 1.46 1.45 3k7zA1 LYS 27 HG3 0.01 0.18 0.10 -0.04 1.46 1.71 3k7zA1 LYS 27 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.61 3k7zA1 LYS 27 HD3 0.01 -0.00 0.03 -0.04 1.68 1.67 3k7zA1 LYS 27 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 3k7zA1 LYS 27 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 3k7zA1 LYS 28 H 0.01 0.44 -0.15 -0.55 8.42 8.16 3k7zA1 LYS 28 HA 0.00 -0.05 0.43 -0.75 4.32 3.96 3k7zA1 LEU 29 H 0.01 0.52 0.04 -0.55 8.37 8.38 3k7zA1 LEU 29 HA 0.00 -0.02 0.44 -0.75 4.35 4.01 3k7zA1 LEU 29 HB2 0.01 0.08 0.13 -0.04 1.64 1.81 3k7zA1 LEU 29 HB3 0.00 -0.05 0.01 -0.04 1.64 1.57 3k7zA1 LEU 29 HG 0.01 0.16 0.01 -0.04 1.64 1.77 3k7zA1 LEU 29 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.80 3k7zA1 LEU 29 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 3k7zA1 VAL 30 H 0.00 0.50 -0.28 -0.55 8.24 7.91 3k7zA1 VAL 30 HA 0.00 -0.04 0.46 -0.75 4.13 3.79 3k7zA1 VAL 30 HB 0.00 0.15 0.19 -0.04 2.12 2.42 3k7zA1 VAL 30 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 3k7zA1 VAL 30 HG23 0.00 0.02 0.02 -0.04 0.95 0.95 3k7zA1 GLY 31 H 0.00 0.34 -0.19 -0.55 8.43 8.04 3k7zA1 GLY 31 HA2 0.00 0.10 0.20 -0.51 4.01 3.80 3k7zA1 GLY 31 HA3 0.00 0.11 0.58 -0.51 4.01 4.19